MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00120613

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1cc(C)c(NC(=O)CC)cc1)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-3-16(20)19-15-10-9-14(11-12(15)2)18-17(21)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9917 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.92656	SlogP: 3.59582	Reactive groups: 0

Topological Properties
Globularity: 0.0148163	Sterimol/B1: 2.1596	Sterimol/B2: 2.47592	Sterimol/B3: 2.92443
Sterimol/B4: 7.0549	Sterimol/L: 18.322

Surface and Volume Properties
Accessible surface: 556.839	Positive charged surface: 336.235	Negative charged surface: 220.605	Volume: 283.75
Hydrophobic surface: 464.269	Hydrophilic surface: 92.57

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.